Information card for entry 2228440

Structure parameters

• Chemical name: Bis(propane-1,2-diammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Formula: C16 H30 N4 O10
• Calculated formula: C16 H30 N4 O10
• SMILES: C(=O)(c1c(C(=O)[O-])cc(C(=O)[O-])c(C(=O)[O-])c1)[O-].CC(C[NH3+])[NH3+].O.CC(C[NH3+])[NH3+].O
• Title of publication: Bis(propane-1,2-diammonium) benzene-1,2,4,5-tetracarboxylate dihydrate
• Authors of publication: Pasdar, Hoda; Majdolashrafi, Maryam; Aghabozorg, Hossein; Khavasi, Hamid Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3043
• a: 10.427 ± 0.002 Å
• b: 7.6955 ± 0.0015 Å
• c: 12.854 ± 0.003 Å
• α: 90°
• β: 101.61 ± 0.03°
• γ: 90°
• Cell volume: 1010.3 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes